Path Integral Studies of Electron and Hole Tunneling in Proteins

折叠蛋白质分子的结构和反应性的复杂性给理论分析带来了巨大的挑战。蛋白质化学的理论研究必须以两种方式应对这一挑战。首先，必须开发专门针对复杂的、三维的、不均匀的和非周期性的蛋白质结构的研究工具。其次，必须建立新的理论，现实地处理目前正在进行实验研究的特定蛋白质，并提供生物化学家和生物物理学家可以使用的结果。Kuki博士将应用路径积分蒙特卡罗技术对蛋白质和蛋白质复合体中的电子转移相互作用进行定量分析。电子转移蛋白是氧化磷酸化和光合作用中许多生物能量途径的重要组成部分。他将基于路径拼接算法，结合密度泛函理论和量子路径积分，以及专门为空穴隧道和电子隧道设计的赝势，开发新的理论程序。

The complexity of the structure and reactivity of the folded protein molecule presents a formidable challenge to theoretical analysis. Theoretical research in protein chemistry must respond to this challenge in two ways. First, tools must be developed for inquiry specifically designed for the complex, three-dimensional, inhomogeneous and aperiodic nature of protein structures. Secondly, new theories must be forged which realistically treat specific proteins currently under experimental investigation and which will provide results which biochemists and biophysicists can use. Dr. Kuki will apply path integral Monte Carlo techniques to the quantitative analysis of electron transfer interactions in proteins and protein complexes. Electron transfer proteins are crucial components of many bioenergetic pathways in oxidative phosphorylation and photosynthesis. He will develop new theoretical procedures based upon path splicing algorithms, combining density functional theory and quantum path integrals, and pseudopotentials specifically designed for hole-mediated tunneling as well as electron-mediated tunneling.